chemical reaction mechanism of zno grown by dezn and n2o
TRANSCRIPT
![Page 1: Chemical reaction mechanism of ZnO grown by DEZn and N2O](https://reader035.vdocument.in/reader035/viewer/2022070820/62c695379732ec1aae649db5/html5/thumbnails/1.jpg)
Supporting Information for
Chemical reaction mechanism of ZnO grown
by DEZn and N2O in MOCVD
Jian Li
1,a, Hanlin Gan
1,b, Yifeng Xu
a, Chaoyang Wang
b, Yanli Pei
a,c, Feng Long Gu
*b, Gang Wang
*a,c
aSchool of Electronics and Information Engineering, Sun Yat-sen University, Guangzhou 51000, China
bKey Laboratory of Theoretical Chemistry of Environment, Ministry of Education; School of Chemistry and Environment,
South China Normal University, Guangzhou 510006, China
cState Key Laboratory of Optoelectronic Materials and Technologies, Guangzhou, 510275, China
*Corresponding authors. Email address: [email protected] (Gang Wang); [email protected]
(Feng Long Gu)
Number of pages: 18
Electronic Supplementary Material (ESI) for CrystEngComm.This journal is © The Royal Society of Chemistry 2018
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Geometries Optimized at B3LYP-D3BJ/6-311++G(d,p)
Structure: IM1 -2122.571337 Hartree
0 1
Zn 0.646241 -0.547827 -0.123600
C 2.388175 0.347149 -0.338001
C 2.576242 1.599155 0.538504
H 2.499785 0.612542 -1.396212
H 3.180860 -0.380611 -0.128680
H 3.552854 2.070353 0.374638
H 1.813858 2.355670 0.331967
H 2.511017 1.361619 1.605062
C -1.072315 -1.494576 0.099525
C -0.968310 -3.026949 0.209103
H -1.721385 -1.229796 -0.744921
H -1.570645 -1.096071 0.992467
H -1.950456 -3.498915 0.331168
H -0.510052 -3.466641 -0.682113
H -0.357910 -3.3312820 1.064897
N -3.196399 1.604708 0.105349
N -2.090788 1.741300 -0.040541
O -0.920950 1.883401 -0.193591
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Structure: TS1 -2122.509485 Hartree
0 1
Zn 0.378679 0.066259 -0.070689
C -0.428322 1.931252 -0.621740
C -0.804108 2.769545 0.585126
H -1.198405 1.891272 -1.384197
H 0.521587 2.236922 -1.082654
H -0.954625 3.819776 0.298751
H -1.733123 2.412612 1.032262
H -0.031090 2.759984 1.359654
C 1.882679 -1.127300 0.378878
C 3.270883 -0.666090 -0.096317
H 1.648096 -2.112775 -0.041251
H 1.883156 -1.261006 1.466820
H 4.056277 -1.377883 0.184268
H 3.311821 -0.555527 -1.184153
H 3.545603 0.301533 0.334359
N -2.350973 -2.486816 0.038304
N -2.375863 -1.373107 0.072191
O -1.606074 -0.065956 -0.139044
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Structure: IM2 -2122.680996 Hartree
0 1
Zn -0.349686 0.172464 -0.078615
C 1.285075 -2.203562 -0.301448
C 0.187485 -2.997202 0.402772
H 2.260338 -2.495759 0.110318
H 1.298554 -2.472695 -1.368587
H 0.344491 -4.075351 0.294146
H 0.167477 -2.759495 1.470486
H -0.796359 -2.761642 -0.021695
C -1.922307 1.318218 0.023446
C -3.268953 0.575987 0.030804
H -1.874389 2.013155 -0.821299
H -1.818466 1.929008 0.926308
H -4.110477 1.275259 0.093291
H -3.411158 -0.018756 -0.876014
H -3.353229 -0.106592 0.881195
N 1.947305 2.101035 0.123761
N 3.028674 2.270602 0.155948
O 1.158018 -0.807894 -0.152637
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Structure: IM3 -2013.117045 Hartree
0 1
Zn -0.324744 -0.501682 -0.014313
C 2.535573 -0.055012 0.181237
C 2.315380 1.435756 -0.061502
H 3.391211 -0.394764 -0.417210
H 2.802922 -0.215268 1.236638
H 3.211262 2.015024 0.1849170
H 2.065356 1.620465 -1.110382
H 1.494704 1.813703 0.560705
C -2.257095 -0.266302 0.069586
C -2.724877 1.197401 -0.002073
H -2.607288 -0.733568 0.995366
H -2.693300 -0.846159 -0.750189
H -3.817225 1.268384 0.048512
H -2.324678 1.794346 0.822287
H -2.412665 1.680056 -0.932334
O 1.427267 -0.852851 -0.166550
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Structure: IM4 -2197.847108 Hartree
0 1
Zn 0.606187 -0.361106 -0.336092
C -2.053600 -1.530783 -0.234753
C -1.611585 -2.625328 0.732622
H -2.143144 -1.953379 -1.247081
H -3.054642 -1.180038 0.049744
H -2.323525 -3.457119 0.740965
H -0.632981 -3.027428 0.444455
H -1.532976 -2.228483 1.748652
C 2.549559 -0.244202 -0.433592
C 3.219294 0.243586 0.862562
H 2.786952 0.432459 -1.261080
H 2.938872 -1.226368 -0.719033
H 4.306597 0.317795 0.745715
H 2.857485 1.231759 1.159478
H 3.030303 -0.435613 1.698761
O -1.197503 -0.411147 -0.237787
N -1.324788 2.299260 0.145956
N -2.433731 2.409968 0.264346
O -0.143861 2.203067 0.023919
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Structure: TS2 -2197.776224 Hartree
0 1
Zn 0.256649 -0.525686 -0.377204
C -2.585098 -0.952302 -0.161835
C -2.589547 -0.361339 1.245321
H -3.260148 -1.817578 -0.191343
H -2.989289 -0.211442 -0.868491
H -3.599746 -0.068811 1.549920
H -2.209578 -1.089650 1.967396
H -1.957505 0.533474 1.294956
C 2.323637 -0.691381 -0.290699
C 2.859273 -0.735969 1.125527
H 2.829004 0.019741 -0.933865
H 2.296031 -1.675278 -0.779308
H 3.904264 -1.075129 1.125634
H 2.831576 0.252957 1.584420
H 2.299967 -1.425298 1.763814
O -1.312250 -1.393260 -0.581928
N 0.136558 2.603555 -0.037527
N -0.874960 3.063714 -0.068565
O 0.971648 1.281095 -0.163603
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Structure: IM5 -2197.941368 Hartree
0 1
Zn 0.173182 -0.246149 -0.423874
C -2.539812 -1.014553 -0.259222
C -2.533977 -1.163249 1.258273
H -3.211734 -1.762299 -0.697641
H -2.942644 -0.026859 -0.530609
H -3.542427 -1.052454 1.669865
H -2.148799 -2.145289 1.544319
H -1.899864 -0.398350 1.723056
C 2.953857 0.220132 0.006863
C 3.037855 -1.069341 0.815650
H 3.551982 0.997603 0.497838
H 3.392057 0.058925 -0.988665
H 4.074671 -1.405024 0.918362
H 2.623013 -0.923009 1.816871
H 2.478382 -1.875515 0.324257
O -1.266026 -1.218750 -0.841466
N -1.197014 3.246503 0.342367
N -1.096263 2.182297 0.105831
O 1.637938 0.728400 -0.112059
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Structure: IM6 -2088.376208 Hartree
0 1
Zn 0.000000 -0.634729 0.000001
C -2.749599 0.096076 -0.119588
C -2.371621 1.572281 -0.080173
H -3.635740 -0.070518 0.504565
H -3.021122 -0.187818 -1.146366
H -3.197124 2.201108 -0.428425
H -2.113767 1.875882 0.938184
H -1.509438 1.771641 -0.729161
C 2.749599 0.096076 0.119586
C 2.371621 1.572281 0.080173
H 3.635739 -0.070517 -0.504569
H 3.021124 -0.187820 1.146363
H 3.197125 2.201107 0.428425
H 2.113765 1.875884 -0.938182
H 1.509440 1.771640 0.729164
O -1.735829 -0.759937 0.376608
O 1.735828 -0.759937 -0.376609
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Structure: TS3 -2088.374458 Hartree
0 1
Zn -0.131815 -0.544841 -0.026218
C 2.608692 0.103094 0.550107
C 3.473798 1.012446 -0.310610
H 3.232676 -0.669726 1.018252
H 2.160244 0.686505 1.366395
H 3.928054 0.440241 -1.122910
H 2.873337 1.812949 -0.751578
H 4.272492 1.465861 0.285578
O 1.627574 -0.541850 -0.252446
O -1.887222 -0.768784 0.163050
C -2.882658 0.159995 -0.228999
H -3.057560 0.098472 -1.312516
H -3.811879 -0.148732 0.264660
C -2.557677 1.598518 0.156101
H -3.371099 2.275844 -0.122635
H -2.396142 1.680379 1.234481
H -1.651410 1.944177 -0.357617
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Structure: IM7 -2088.375154 Hartree
0 1
Zn -0.142579 -0.429297 0.007229
C 2.512829 0.566299 0.390570
C 3.903222 0.366336 -0.191734
H 2.527970 0.341077 1.466638
H 2.217269 1.620123 0.284362
H 4.217833 -0.673397 -0.074580
H 3.906756 0.606893 -1.257555
H 4.629722 1.010297 0.314269
O 1.603497 -0.287328 -0.293530
O -1.857881 -0.808338 0.293504
C -2.961159 -0.058953 -0.183883
H -3.161893 -0.303693 -1.236586
H -3.835115 -0.383034 0.393787
C -2.784407 1.447532 -0.033575
H -3.675826 1.985837 -0.370796
H -2.598772 1.710240 1.011535
H -1.938404 1.802614 -0.636013
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Structure: TS4 -2088.279394 Hartree
0 1
Zn -0.164757 -0.376177 0.005865
C 2.969071 0.640036 0.593429
C 3.911503 0.187210 -0.384842
H 2.931411 0.159432 1.565996
H 2.667318 1.682541 0.606883
H 2.576082 -0.339169 -0.849984
H 4.312165 0.913907 -1.083540
H 4.578498 -0.624512 -0.114606
O 1.612493 -0.095908 -0.208797
O -1.869172 -0.813280 0.317056
C -3.014529 -0.140224 -0.173077
H -3.210511 -0.429221 -1.215476
H -3.866020 -0.491649 0.422286
C -2.918533 1.377903 -0.072766
H -3.841261 1.855469 -0.417367
H -2.738406 1.683787 0.961499
H -2.098191 1.758682 -0.694180
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Structure: IM8 -2088.358796 Hartree
0 1
Zn -0.281490 0.265032 0.357964
C 3.918124 -0.807322 0.220789
C 4.019220 -0.284734 -0.998658
H 3.506198 -1.797808 0.384193
H 4.248601 -0.267497 1.101744
H 1.984509 0.741831 -0.021599
H 4.436020 0.703263 -1.162796
H 3.692777 -0.826498 -1.880116
O 1.189685 1.249805 0.180850
O -1.774773 -0.633979 0.720261
C -2.820457 -0.908237 -0.194761
H -2.548004 -1.750696 -0.846860
H -3.683072 -1.230554 0.400857
C -3.213162 0.292539 -1.047411
H -4.052465 0.050597 -1.707210
H -3.504917 1.134566 -0.413944
H -2.376571 0.611748 -1.681825
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Structure: IM9 -2009.734049 Hartree
0 1
Zn -0.752913 -0.143408 -0.012708
H -2.953324 0.341243 0.715546
O -2.379747 0.584796 -0.016330
O 0.829526 -0.929019 -0.214417
C 2.074061 -0.413133 0.225786
H 2.203089 -0.594185 1.302360
H 2.851400 -0.987726 -0.291768
C 2.256378 1.070432 -0.070561
H 3.245951 1.416889 0.243779
H 2.147853 1.264912 -1.140975
H 1.511544 1.671085 0.466948
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Structure: TS5 -2009.732378 Hartree
0 1
Zn 0.874690 0.046372 -0.065166
C -1.936050 0.445700 0.397009
C -3.008180 -0.555824 -0.006806
H -2.335970 1.466111 0.331461
H -1.654359 0.280821 1.446161
H -3.298959 -0.396180 -1.047709
H -2.636845 -1.579589 0.090744
H -3.896528 -0.447168 0.623986
O -0.820640 0.347854 -0.481179
O 2.578502 -0.396497 0.207722
H 3.184455 0.334735 0.356763
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Structure: IM10 -2009.733083 Hartree
0 1
Zn 0.905035 -0.058567 -0.012876
C -1.889829 0.564184 -0.004890
C -3.220137 -0.171777 0.014097
H -1.836749 1.207263 -0.895016
H -1.818515 1.220259 0.874230
H -3.312435 -0.812681 -0.865959
H -3.293585 -0.800351 0.904699
H -4.053265 0.538373 0.018099
O -0.837981 -0.394595 -0.008819
O 2.671021 0.127383 0.132396
H 3.158993 0.187401 -0.693624
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Structure: TS6 -2009.637454 Hartree
0 1
Zn -0.945176 -0.056523 0.025163
C 2.316882 0.750670 0.002908
C 3.173139 -0.393416 -0.054506
H 2.226199 1.310993 0.927666
H 2.146669 1.342112 -0.890877
H 1.786331 -0.955587 -0.005280
H 3.651215 -0.627802 -0.999616
H 3.731614 -0.659929 0.836440
O 0.855681 -0.216429 0.055114
O -2.716490 0.101983 -0.173293
H -3.240400 0.057930 0.631780
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Structure: IM11 -2009.716829 Hartree
0 1
Zn 1.083114 0.140042 0.005299
C -3.430079 -0.039121 -0.562309
C -3.088354 -0.806099 0.469912
H -3.335131 -0.385338 -1.586084
H -3.822861 0.962445 -0.422961
H -1.179430 0.749437 0.097047
H -3.188549 -0.462021 1.493780
H -2.701958 -1.810475 0.330508
O -0.331607 1.194616 0.215723
O 2.557227 -0.860142 -0.045742
H 3.040159 -0.859788 -0.876744
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Structure: P -1931.092015 Hartree
0 1
Zn -0.000001 0.000013 0.012744
H -2.259220 0.523894 0.482487
O -1.775358 -0.083351 -0.084195
O 1.775349 0.083233 -0.084287
H 2.259313 -0.523334 0.483047